2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C26H29FN8O2 — CID 175848794

IUPAC2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCOC[C@@H](C)N1CCc2cc(Nc3cc4cc(-c5cncc(N)c5C)c(F)c(N)c4cn3)nn2CC1=O
InChIInChI=1S/C26H29FN8O2/c1-14(13-37-3)34-5-4-17-8-23(33-35(17)12-24(34)36)32-22-7-16-6-18(19-9-30-11-21(28)15(19)2)25(27)26(29)20(16)10-31-22/h6-11,14H,4-5,12-13,28-29H2,1-3H3,(H,31,32,33)/t14-/m1/s1
InChIKeyRYGJEQMNUBKFRP-CQSZACIVSA-N
MW504.57 g/mol
LogP3.27
Rot. Bonds6

About 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 175848794) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID175848794
Molecular FormulaC26H29FN8O2
Molecular Weight504.57 g/mol
Exact Mass504.24
IUPAC Name2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCOC[C@@H](C)N1CCc2cc(Nc3cc4cc(-c5cncc(N)c5C)c(F)c(N)c4cn3)nn2CC1=O
InChIInChI=1S/C26H29FN8O2/c1-14(13-37-3)34-5-4-17-8-23(33-35(17)12-24(34)36)32-22-7-16-6-18(19-9-30-11-21(28)15(19)2)25(27)26(29)20(16)10-31-22/h6-11,14H,4-5,12-13,28-29H2,1-3H3,(H,31,32,33)/t14-/m1/s1
InChIKeyRYGJEQMNUBKFRP-CQSZACIVSA-N
XLogP3.27
TPSA137.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 175848794) is 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is COC[C@@H](C)N1CCc2cc(Nc3cc4cc(-c5cncc(N)c5C)c(F)c(N)c4cn3)nn2CC1=O.
What is the InChIKey of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is RYGJEQMNUBKFRP-CQSZACIVSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-14(13-37-3)34-5-4-17-8-23(33-35(17)12-24(34)36)32-22-7-16-6-18(19-9-30-11-21(28)15(19)2)25(27)26(29)20(16)10-31-22/h6-11,14H,4-5,12-13,28-29H2,1-3H3,(H,31,32,33)/t14-/m1/s1.
What are the key properties of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 504.57 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 175848794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).